tefuryltrione_CONF29_gas

Title:	tefuryltrione_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376602
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF29_gas
Cl	0.684776	-0.533166	2.153681
S	-4.050795	-0.951142	-0.739034
O	0.454761	3.522765	1.080169
O	-2.518079	1.438422	1.471613
O	1.518411	0.615056	-1.298820
O	4.540027	-2.513145	0.449271
O	2.156012	-3.137743	0.235811
O	-4.365174	-1.707893	-1.941309
O	-4.754397	-1.251027	0.497052
C	-0.489787	2.546655	0.662692
C	-1.087288	3.054133	-0.646110
C	0.050669	3.904369	-1.198838
C	0.627637	4.502107	0.076214
C	-1.495181	2.356545	1.789378
C	2.916929	-0.988624	-0.309636
C	5.071951	0.771119	-1.022895
C	3.703987	1.379929	-0.758837
C	5.349099	-0.361748	-0.049270
C	2.605212	0.346398	-0.834875
C	4.216882	-1.331487	0.023185
C	1.884753	-1.985174	-0.099593
C	-1.608740	-0.685785	0.686206
C	-2.306698	0.084928	1.791354
C	0.435772	-1.643437	-0.252658
C	-2.270262	-1.118766	-0.473453
C	-0.248770	-0.984642	0.759637
C	-0.255686	-2.062463	-1.370963
C	-1.607356	-1.799855	-1.482624
C	-4.278967	0.773692	-1.128642
H	0.039212	1.611025	0.469612
H	-1.370448	2.239540	-1.311110
H	-1.975855	3.667086	-0.464384
H	-0.277727	4.662416	-1.910089
H	0.782422	3.264855	-1.694788
H	1.689929	4.745546	-0.009905
H	0.100307	5.426503	0.346055
H	-0.976996	2.060543	2.709817
H	-1.986698	3.313359	1.988634
H	5.115483	0.392801	-2.047109
H	5.850067	1.529792	-0.938699
H	3.476901	2.181774	-1.461175
H	3.672204	1.817970	0.245677
H	5.497776	0.036709	0.961429
H	6.263536	-0.901018	-0.301697
H	-1.741188	-0.010528	2.721241
H	-3.285635	-0.352068	1.970564
H	0.259746	-2.590883	-2.161320
H	-2.150354	-2.139515	-2.352372
H	-5.341825	0.902639	-1.331267
H	-3.703335	1.018411	-2.018376
H	-3.973542	1.392612	-0.290610
H	3.696533	-3.062744	0.464486

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.737440
S2	C25	1.808018
S2	C29	1.782950
S2	O8	1.454982
S2	O9	1.453580
O3	C13	1.413125
O3	C10	1.421003
O4	C14	1.410760
O4	C23	1.406720
O5	C19	1.211841
O6	C20	1.297030
O6	H52	1.006863
O7	C21	1.230647
C10	H30	1.092027
C10	C14	1.521966
C10	C11	1.525616
C11	C12	1.524256
C11	H31	1.089021
C11	H32	1.094663
C12	H34	1.091058
C12	C13	1.521821
C12	H33	1.090118
C13	H35	1.093226
C13	H36	1.097907
C14	H37	1.096969
C14	H38	1.093977
C15	C19	1.468103
C15	C20	1.384992
C15	C21	1.450040
C16	C17	1.520428
C16	H40	1.090018
C16	H39	1.092719
C16	C18	1.519258
C17	C19	1.510389
C17	H42	1.096330
C17	H41	1.089863
C18	C20	1.492501
C18	H44	1.091204
C18	H43	1.096533
C21	C24	1.496582
C22	C25	1.403529
C22	C26	1.394355
C22	C23	1.517398
C23	H45	1.092522
C23	H46	1.086922
C24	C26	1.388290
C24	C27	1.379965
C25	C28	1.386273
C27	C28	1.381464
C27	H47	1.081463
C28	H48	1.080128
C29	H49	1.089657
C29	H51	1.085654
C29	H50	1.087597

Total SCF energy

	Value	Units
Total Energy	-2161.06859691	Eh
Nuclear Repulsion	3477.89720709	Eh
Electronic Energy	-5638.96580400	Eh
One Electron Energy	-9885.24553672	Eh
Two Electron Energy	4246.27973272	Eh
Potential Energy	-4315.20402618	Eh
Kinetic Energy	2154.13542927	Eh
Virial Ratio	2.00321854
Dispersion correction	-0.035582356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61428	-5.84566	2.76862
y	29.30191	-27.66978	1.63213
z	-9.24648	8.63569	-0.61079
μ [Debye]			8.31528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.06859691	Eh
Final Single Point Energy	-2161.10417927
Nuclear Repulsion	3477.89720709	Eh
Dispersion correction	-0.035582356	Eh

Report data

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